4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}hexanoate

• ChemBase ID: 197475
• Molecular Formular: C26H29NO6
• Molecular Mass: 451.51156
• Monoisotopic Mass: 451.19948765
• SMILES: c12c(c(cc(=O)o2)CC)ccc(c1C)OC(=O)C(NC(=O)OCc1ccccc1)CCCC
• Canonical SMILES: CCCCC(C(=O)Oc1ccc2c(c1C)oc(=O)cc2CC)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C26H29NO6/c1-4-6-12-21(27-26(30)31-16-18-10-8-7-9-11-18)25(29)32-22-14-13-20-19(5-2)15-23(28)33-24(20)17(22)3/h7-11,13-15,21H,4-6,12,16H2,1-3H3,(H,27,30)
• InChIKey: HLJJHURPLHCHKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}hexanoate
• IUPAC Traditional name: 4-ethyl-8-methyl-2-oxochromen-7-yl 2-{[(benzyloxy)carbonyl]amino}hexanoate

Database IDs

• PubChem SID: 164253385
• PubChem CID: 4255753

CALCULATED PROPERTIES

• Acid pKa: 13.044931
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.86691
• LogD (pH = 7.4): 5.8669095
• Log P: 5.8669105
• Molar Refractivity: 123.8648 cm^3
• Polarizability: 48.12318 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds